Basic information
- CAS
320-94-5- Standard SMILES
O=C(O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]- InChIKey
MYSAXQPTXWKDPQ-UHFFFAOYSA-N- Molecular formula
- C8H4F3NO4
- Average molar mass
- 235.12 g/mol
- Monoisotopic mass
- 235.00924227
Names & identifiers
- Preferred name
- 2-Nitro-4-(trifluoromethyl)benzoic acid
- IUPAC
- 2-nitro-4-(trifluoromethyl)benzoic acid
- English name
- 2-Nitro-4-trifluoromethylbenzoic acid
- Molecular formula
- C8H4F3NO4
- Molecular weight
- 235.12
Names & synonyms
2-nitro-4-(trifluoromethyl)benzoic acid2-nitro-4-trifluoromethylbenzoic acid4-(trifluoromethyl)-2-nitrobenzoic acidUNII-K9M35SV4P3K9M35SV4P3alpha,alpha,alpha-Trifluoro-2-nitro-p-toluic acidDTXSID00348974p-Toluic acid, alpha,alpha,alpha-trifluoro-2-nitro-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-P-TOLUIC ACIDP-TOLUIC ACID, .ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-2-NITRO-RefChem:88672DTXCID90300046
Show more names
2NTF-BOA2-Nitro-4-(trifLBUTTPARK 24\10-94RARECHEM AL BO 02892-Nitro-4-trifluoromNitrotrifluoromethylbenzoicacidNitro-4-(trifluoroMethyl)benzoi2-nitro-α,α,α-trifluor-p-toluic acidα,α,α-Trifluoro-2-nitro-p-toluic Acid
626-920-8InChI=1/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14320-94-5NTFAbenzoic acid, 2-nitro-4-(trifluoromethyl)-MFCD00007142C8H4F3NO4TD1064
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Melting point
- 134 · 134-138 °C(lit.)
- Boiling point
- 306.6 · 306.6±42.0 °C(Predicted)
- Density
- 1.596 · 1.596±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO, Methanol
- pka
- 1.7 · 1.70±0.25(Predicted)
- form
- Crystalline Powder
- color
- Pale yellow
- BRN
- 1985588 · 1985588
- InChI
- 1S/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14)
- InChIKey
- MYSAXQPTXWKDPQ-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(cc1[N+]([O-])=O)C(F)(F)F
- CAS DataBase Reference
- 320 · 320-94-5(CAS DataBase Reference)
- FDA UNII
- 9 M35SV4P3 · K9M35SV4P3
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.
Warning
H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/3915
Hazard Classes and CategoriesSkin Irrit. 2 (98%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
Chemistry & industry
Applications
Uses2-Nitro-4-(trifluoromethyl)benzoic Acid (cas# 320-94-5) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
青岛和兴精细化学有限公司0532-66915948
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.
Related reactions
25 records
Compound notes
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